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OTAVA-ZINC05017004

 MMsINC code: MMs02587519
Type: Neutral
Formula: C16H15N3O4S
SMILES:   s1nc(nc1NC(=O)C1(OC(=O)c2c(C1)cccc2)C)CC(=O)C
InChI:   InChI=1/C16H15N3O4S/c1-9(20)7-12-17-15(24-19-12)18-14(22)16(2)8-10-5-3-4-6-11(10)13(21)23-16/h3-6H,7-8H2,1-2H3,(H,17,18,19,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -4.41789  SlogP: 1.77984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0749154  Sterimol/B1: 4.25649  Sterimol/B2: 4.31303  Sterimol/B3: 5.14666
  Sterimol/B4: 5.35122  Sterimol/L: 16.1194 
 
 Surface and Volume Properties
  Accessible surface: 568.649  Positive charged surface: 346.098  Negative charged surface: 222.551  Volume: 299.875
  Hydrophobic surface: 398.782  Hydrophilic surface: 169.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.